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BDBM50420303 CHEMBL2089064::US8598217, 135

SMILES: CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccnc(c1)-c1cncc2ccccc12

InChI Key: InChIKey=VSHURSPEQITHNX-UHFFFAOYSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50420303   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-dependent kinase 4 (CDK4)


(Oryctolagus cuniculus (Rabbit))
BDBM50420303
PNG
(CHEMBL2089064 | US8598217, 135)
Show SMILES CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccnc(c1)-c1cncc2ccccc12
Show InChI InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 12n/an/an/an/a7.5n/a



Astex Therapeutics Ltd.; Novartis AG

US Patent


Assay Description
A 384-well microtiter Lance TR-FRET (time-resolved-fluorescence energy transfer) endpoint assay was used for CDK4/cyclin D1 kinase activity measureme...


US Patent US8598217 (2013)


BindingDB Entry DOI: 10.7270/Q2BG2MN8
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50420303
PNG
(CHEMBL2089064 | US8598217, 135)
Show SMILES CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccnc(c1)-c1cncc2ccccc12
Show InChI InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
PDB
MMDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CDK1/cyclin B assessed as inhibition of Tamra-H1 phosphorylation by IMAP-FP assay


ACS Med Chem Lett 3: 445-449 (2012)


Article DOI: 10.1021/ml200241a
BindingDB Entry DOI: 10.7270/Q2P270DJ
More data for this
Ligand-Target Pair
CDK6/G1/S-specific cyclin D3


(Homo sapiens (Human))
BDBM50420303
PNG
(CHEMBL2089064 | US8598217, 135)
Show SMILES CN(C)C1CCN(CC1)c1ccc2[nH]c(nc2n1)C(=O)c1ccnc(c1)-c1cncc2ccccc12
Show InChI InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
PDB

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KEGG

UniProtKB/SwissProt

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GoogleScholar
CHEMBL
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PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CDK6/cyclin D3 assessed as inhibition of pRb Ser780 phosphorylation after 120 mins by TR-FRET assay


ACS Med Chem Lett 3: 445-449 (2012)


Article DOI: 10.1021/ml200241a
BindingDB Entry DOI: 10.7270/Q2P270DJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)